4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one

C12H24N2O3S — CID 79887139

IUPAC4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one
SMILESCC(C)CCCNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-10(2)6-5-7-13-8-9-14-11(15)12(3,4)18(14,16)17/h10,13H,5-9H2,1-4H3
InChIKeyHNDITFWQOGWSSL-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.96
Rot. Bonds7

About 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one

4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one (PubChem CID 79887139) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one
PubChem CID79887139
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one
SMILESCC(C)CCCNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-10(2)6-5-7-13-8-9-14-11(15)12(3,4)18(14,16)17/h10,13H,5-9H2,1-4H3
InChIKeyHNDITFWQOGWSSL-UHFFFAOYSA-N
XLogP0.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one (CID 79887139) is 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one is CC(C)CCCNCCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one?
The InChIKey is HNDITFWQOGWSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10(2)6-5-7-13-8-9-14-11(15)12(3,4)18(14,16)17/h10,13H,5-9H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one?
4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one has a molecular weight of 276.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[2-(4-methylpentylamino)ethyl]-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).